sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.230 Å
X-ray
2011-06-03
| Name: | Glycogen synthase kinase-3 beta |
|---|---|
| ID: | GSK3B_HUMAN |
| AC: | P49841 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.26 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 6 % |
| B | 94 % |
| B-Factor: | 37.807 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.959 | 1090.125 |
| % Hydrophobic | % Polar |
|---|---|
| 33.75 | 66.25 |
| According to VolSite | |
| HET Code: | OFT |
|---|---|
| Formula: | C20H20N4O4S |
| Molecular weight: | 412.462 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.5 % |
| Polar Surface area: | 119.48 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -35.2565 | 9.87224 | -7.09797 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C2 | CG2 | ILE- 62 | 3.77 | 0 | Hydrophobic |
| C26 | CE2 | PHE- 67 | 3.64 | 0 | Hydrophobic |
| C27 | CZ | PHE- 67 | 3.56 | 0 | Hydrophobic |
| C27 | CG2 | VAL- 70 | 3.77 | 0 | Hydrophobic |
| C12 | CB | ALA- 83 | 3.7 | 0 | Hydrophobic |
| O23 | NZ | LYS- 85 | 3.11 | 157.2 | H-Bond (Protein Donor) |
| C18 | CG2 | VAL- 110 | 4.39 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 132 | 3.53 | 0 | Hydrophobic |
| N13 | O | ASP- 133 | 2.85 | 171.1 | H-Bond (Ligand Donor) |
| N9 | O | VAL- 135 | 2.77 | 136.5 | H-Bond (Ligand Donor) |
| C1 | CG2 | THR- 138 | 3.86 | 0 | Hydrophobic |
| C6 | CD | ARG- 141 | 3.67 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 188 | 4.32 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 188 | 3.77 | 0 | Hydrophobic |
| C17 | CB | CYS- 199 | 4.37 | 0 | Hydrophobic |
| C15 | SG | CYS- 199 | 4.31 | 0 | Hydrophobic |
| C28 | SG | CYS- 199 | 3.33 | 0 | Hydrophobic |
| C26 | CB | ASP- 200 | 4.47 | 0 | Hydrophobic |
| C28 | CB | ASP- 200 | 3.49 | 0 | Hydrophobic |
